1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone

C19H31N5O — CID 98763927

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC[C@@H]1Cn1cncn1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H31N5O/c25-19(24-11-5-7-16-6-1-2-9-18(16)24)13-22-10-4-3-8-17(22)12-23-15-20-14-21-23/h14-18H,1-13H2/t16-,17+,18-/m0/s1
InChIKeyLKLOGBHFMZFZHU-KSZLIROESA-N
MW345.49 g/mol
LogP2.31
Rot. Bonds4

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 98763927) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID98763927
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC[C@@H]1Cn1cncn1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H31N5O/c25-19(24-11-5-7-16-6-1-2-9-18(16)24)13-22-10-4-3-8-17(22)12-23-15-20-14-21-23/h14-18H,1-13H2/t16-,17+,18-/m0/s1
InChIKeyLKLOGBHFMZFZHU-KSZLIROESA-N
XLogP2.31
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
(2R)-1-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidine-2-carboxamide
CID 95750565
1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95329045
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95609809
1-(2,3-dihydroindol-1-yl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95337427
N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 95609973
N-(2-acetamidoethyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95978835
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899337
N-(1,3-thiazol-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95323473
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzamide
CID 95323908
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95304967

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 98763927) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CN1CCCC[C@@H]1Cn1cncn1)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is LKLOGBHFMZFZHU-KSZLIROESA-N. The full InChI is InChI=1S/C19H31N5O/c25-19(24-11-5-7-16-6-1-2-9-18(16)24)13-22-10-4-3-8-17(22)12-23-15-20-14-21-23/h14-18H,1-13H2/t16-,17+,18-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 98763927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).